(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H25NO3 — CID 108620013

IUPAC(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccc(C)c1
InChIInChI=1S/C26H25NO3/c1-3-4-15-27-23(19-12-7-9-17(2)16-19)22(25(29)26(27)30)24(28)21-14-8-11-18-10-5-6-13-20(18)21/h5-14,16,23,28H,3-4,15H2,1-2H3/b24-22-
InChIKeyFLMYJLIEAHYQKP-GYHWCHFESA-N
MW399.49 g/mol
LogP5.37
Rot. Bonds5

About (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108620013) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108620013
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccc(C)c1
InChIInChI=1S/C26H25NO3/c1-3-4-15-27-23(19-12-7-9-17(2)16-19)22(25(29)26(27)30)24(28)21-14-8-11-18-10-5-6-13-20(18)21/h5-14,16,23,28H,3-4,15H2,1-2H3/b24-22-
InChIKeyFLMYJLIEAHYQKP-GYHWCHFESA-N
XLogP5.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108620770
(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108665161
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108643494
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615956
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620069
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664483
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620090
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620169
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108615310
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637771
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620147
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108643965

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108620013) is (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccc(C)c1.
What is the InChIKey of (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FLMYJLIEAHYQKP-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-4-15-27-23(19-12-7-9-17(2)16-19)22(25(29)26(27)30)24(28)21-14-8-11-18-10-5-6-13-20(18)21/h5-14,16,23,28H,3-4,15H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 399.49 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108620013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).